N'-benzyl-3-sulfanylpropanimidamide;hydrochloride

C10H15ClN2S — CID 90668662

IUPACN'-benzyl-3-sulfanylpropanimidamide;hydrochloride
SMILESCl.N/C(CCS)=N/Cc1ccccc1
InChIInChI=1S/C10H14N2S.ClH/c11-10(6-7-13)12-8-9-4-2-1-3-5-9;/h1-5,13H,6-8H2,(H2,11,12);1H
InChIKeyADMKWPDYRTUETK-UHFFFAOYSA-N
MW230.76 g/mol
LogP2.29
Rot. Bonds4

About N'-benzyl-3-sulfanylpropanimidamide;hydrochloride

N'-benzyl-3-sulfanylpropanimidamide;hydrochloride (PubChem CID 90668662) has the molecular formula C10H15ClN2S and a molecular weight of 230.76 g/mol. Its IUPAC name is N'-benzyl-3-sulfanylpropanimidamide;hydrochloride.

Molecular Properties

Compound NameN'-benzyl-3-sulfanylpropanimidamide;hydrochloride
PubChem CID90668662
Molecular FormulaC10H15ClN2S
Molecular Weight230.76 g/mol
Exact Mass230.06
IUPAC NameN'-benzyl-3-sulfanylpropanimidamide;hydrochloride
SMILESCl.N/C(CCS)=N/Cc1ccccc1
InChIInChI=1S/C10H14N2S.ClH/c11-10(6-7-13)12-8-9-4-2-1-3-5-9;/h1-5,13H,6-8H2,(H2,11,12);1H
InChIKeyADMKWPDYRTUETK-UHFFFAOYSA-N
XLogP2.29
TPSA38.38 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.76
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-benzyl-3-sulfanylpropanimidamide;hydrochloride?
The IUPAC name of N'-benzyl-3-sulfanylpropanimidamide;hydrochloride (CID 90668662) is N'-benzyl-3-sulfanylpropanimidamide;hydrochloride.
What is the SMILES notation for N'-benzyl-3-sulfanylpropanimidamide;hydrochloride?
The canonical SMILES for N'-benzyl-3-sulfanylpropanimidamide;hydrochloride is Cl.N/C(CCS)=N/Cc1ccccc1.
What is the InChIKey of N'-benzyl-3-sulfanylpropanimidamide;hydrochloride?
The InChIKey is ADMKWPDYRTUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2S.ClH/c11-10(6-7-13)12-8-9-4-2-1-3-5-9;/h1-5,13H,6-8H2,(H2,11,12);1H.
What are the key properties of N'-benzyl-3-sulfanylpropanimidamide;hydrochloride?
N'-benzyl-3-sulfanylpropanimidamide;hydrochloride has a molecular weight of 230.76 g/mol, XLogP of 2.29, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-benzyl-3-sulfanylpropanimidamide;hydrochloride is sourced from PubChem (CID 90668662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).